CID 168010328

Aestuaramide e

Structural Information

Molecular Formula
C35H43N7O7S3
SMILES
CC(C)[C@H]1C2=NC(=CS2)C(=O)N[C@H](C(=O)N3CCC[C@H]3C4=NC(=CS4)C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N1)CC6=CC=C(C=C6)O)CCS(=O)C
InChI
InChI=1S/C35H43N7O7S3/c1-19(2)28-33-39-25(18-51-33)29(44)36-22(12-15-52(3)49)34(47)42-14-5-7-27(42)32-38-24(17-50-32)30(45)37-23(16-20-8-10-21(43)11-9-20)35(48)41-13-4-6-26(41)31(46)40-28/h8-11,17-19,22-23,26-28,43H,4-7,12-16H2,1-3H3,(H,36,44)(H,37,45)(H,40,46)/t22-,23-,26-,27-,28-,52?/m0/s1
InChIKey
NMJKKJCWAZPNRI-GBURIORWSA-N
Compound name
(2S,8S,15S,18S,24S)-24-[(4-hydroxyphenyl)methyl]-8-(2-methylsulfinylethyl)-15-propan-2-yl-13,29-dithia-6,9,16,22,25,30,31-heptazapentacyclo[25.2.1.111,14.02,6.018,22]hentriaconta-1(30),11,14(31),27-tetraene-7,10,17,23,26-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

769.2386 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.24588 242.9
[M+Na]+ 792.22782 254.8
[M-H]- 768.23132 237.1
[M+NH4]+ 787.27242 245.0
[M+K]+ 808.20176 243.6
[M+H-H2O]+ 752.23586 221.2
[M+HCOO]- 814.23680 246.3
[M+CH3COO]- 828.25245 249.5
[M+Na-2H]- 790.21327 231.0
[M]+ 769.23805 263.2
[M]- 769.23915 263.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.